<
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FROZEN core and FULL (all electrons correlated)

17 10 27 14 53
Choose the bonds for H2CS+ (thioformaldehyde cation)
Species Name Level
H2CS+ thioformaldehyde cation HF/6-31G*
Select two atoms.
Reload or Refresh the page to clear the atom selection.
h2csq1.gif
atom number atom type x (Å) y (Å) z (Å) Atom1 Atom2 atom number
1 S 0.0000 0.0000 0.5829 1
2 C 0.0000 0.0000 -1.0289 2
3 H 0.0000 0.9314 -1.5767 3
4 H 0.0000 -0.9314 -1.5767 4